Development of azithromycin–Pd mono nanocomposite: Synthesis, physicochemical, characterization and TD-DFT calculations

Abstract

Azithromycin (Az) is a novel macrolide antibiotic with better activity against intracellular gramme negative bacteria and has been routinely prescribed for the treatment of respiratory tract infections in addition to its efficacy and safety. Azithromycin behaves as a bidentate ligand for complexation reactions that have an (O, N) atom donor. The goal of this research was to develop an azithromycin-palladium mono nanocomposite [Az/Pd]MNC with suitable physicochemical properties. [Az] loaded Pd (II) nanoparticles (NPs) were produced using a nano-precipitation process in three different drug-to-Pd (II) ratios. The drug to metal ratio affects physicochemical parameters, according to the findings. Nanoscale size particles ranging from 53.86, 94.09 to 76.09, 106.38 nm were attained for [Az]TF and [Az/Pd]MNC respectively, according to the results of XRD examination. Physicochemical properties were affected by drug to metal ratio. At a molecular level, FT-IR spectroscopy revealed observable interactions between the medication and [Pd]NPs. The TEM electron microscopy morphology investigations showed that the formed [Az/Pd]MNC nanoparticles are of sphere shapes microporous as well as needle shapes with an average diameter of about 84.3 nm. For the crystal models and isolated molecules, the materials Studio 7.0 program on TDDFT/DMol3 was used to optimize the molecular structure and perform frequency calculations which, the potential of electrostatic molecular (MEP) in three dimensions for the [Az/Pd]MNC showed that the potential range of Az and the Az-Pd complex is -7.609 × 10−2 V ≥ potential ≥ 7.609 × 10−2 V and -8.201 × 10−2 V ≥ potential ≥ 8.201 × 10−2 V, respectively. The number and character of molecular orbitals can be determined using electron density (ED) as a function of energy. The DFT-Gaussian09W-vibration values are quite similar to the experimental data either in the structure or in the optical properties. In conclusion, the mono nanocomposite of azithromycin palladium preparations showed appropriate physicochemical and optical properties and their new results are subsequently discussed in detail, as well as it is promising for use in solar cell applications.